EGF-00782 Green
CC(C)(C)c1n[nH]c(=NC(=O)Nc2ccc(Cl)cc2)s1
0.588
Platform Score
2D Structure
C13H15ClN4OS | Exact mass: 310.0655
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
70
TPSA
311
MW
2
HBD
3.5
SlogP
Display Controls
EGFR Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| Receptor | EGFR (PDB: 1M17) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 310.80 Da |
| TPSA | 70.1 A^2 |
| HBD | 2 |
| HBA | 3 |
| SlogP | 3.55 |
| Fsp3 | 0.308 |
| Rotatable Bonds | 1 |
| Rings | 2 (2 aromatic) |
| QED | 0.845 |
| SA Score | 2.95 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C13H15ClN4OS |
| Exact Mass | 310.0655 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |